CompChem-Database: details for selected entry

ChEBI195488_s0 (108555)

FormulaC47H82O13P
MW886.13
InChIKeyWTRAJKINRRDLTR-LGUHRXSENA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms144
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds144
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.73
logP9.1689
PSA219.32
MR244.407
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-784.87377
PM7_Total_Energy_ev-10901.94466
PM7_Electronic_Energy_ev-157944.36135
PM7_Dipole_Debye21.79978
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.854
PM7_LUMO_Energy_ev2.197
PM7_COSMO_Area_square_ang752.12
PM7_COSMO_Volue_cubic_ang1192.25
PM7_Electron_Affinity_ev-2.197
PM7_Ionization_Energy_ev5.854
PM7_Energy_Gap_ev8.051
PM7_Global_Hardness_ev4.0255
PM7_Global_Softness_ev0.24841634579555336
PM7_Chemical_Potential_ev-1.8285
PM7_Electronigativity_ev1.8285
PM7_Back_Donation_Energy_ev-1.006375
PM7_Electrophilicity_ev0.41527912681654455
OPENEYE_Name[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42-47,50-54H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/p-1/fC47H82O13P/q-1
InChI_3D1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42-47,50-54H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
AuxInfo1/1/N:17,18,27,28,35,36,29,42,21,44,5,39,3,32,19,24,1,8,2,20,7,4,23,6,31,22,38,30,43,37,40,41,33,34,25,26,45,46,47,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,48,51,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s17;s18;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s31;s32;s33;s34s37;s36;s38s40;s39s42;;;s45s46;;d9;d10;;s11;s12;s13;s14;s15;s9s45;s10s47;s16;s46;s48d51s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s52;s53;s54;s55;s56;/rC:5.6482,13.1549,0;4.7079,13.4951,0;7.1778,14.4435,0;3.1783,12.2065,0;8.1182,14.1034,0;2.238,12.5467,0;-11.1321,13.8801,0;-12.1166,13.7045,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.9961,9.181,0;-17.2709,19.8227,0;6.413,13.7992,0;3.9431,12.8508,0;8.2937,13.1189,0;1.4732,11.9024,0;-10.4878,13.1153,0;-12.7608,14.4693,0;-6.622,8.5266,0;-2.3507,8.6809,0;8.8205,10.1655,0;-16.6266,19.0579,0;8.4693,12.1344,0;.7084,11.2581,0;-9.8435,12.3505,0;-13.4051,15.234,0;-7.2663,9.2914,0;-1.5859,9.3252,0;8.6449,11.15,0;-15.9823,18.2932,0;-.0564,10.6138,0;-9.1992,11.5857,0;-14.0494,15.9988,0;-7.9106,10.0562,0;-.8212,9.9695,0;-15.338,17.5284,0;-8.5549,10.821,0;-14.6937,16.7636,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;5.736,12.6627,0;4.6201,13.9873,0;7.09,14.9358,0;3.2661,11.7143,0;8.5005,14.4255,0;2.1502,13.0389,0;-10.962,14.3503,0;-12.2866,13.2343,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;8.5039,9.0932,0;9.4883,9.2688,0;9.0839,8.6888,0;-16.8885,20.1449,0;-17.6533,19.5006,0;-17.593,20.2051,0;6.0909,14.1816,0;6.7352,13.4168,0;4.2652,12.4684,0;3.621,13.2332,0;7.8015,13.0311,0;8.786,13.2067,0;1.7953,11.52,0;1.151,12.2848,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-12.3785,14.7914,0;-13.1432,14.1471,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.3127,10.2533,0;8.3283,10.0777,0;-17.009,18.7358,0;-16.2442,19.3801,0;7.9771,12.0466,0;8.9616,12.2222,0;1.0305,10.8757,0;.3863,11.6405,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-13.0227,15.5562,0;-13.7875,14.9119,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;9.1371,11.2378,0;8.1527,11.0622,0;-16.3647,17.971,0;-15.5999,18.6153,0;.2658,10.2314,0;-.3785,10.9962,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-13.667,16.321,0;-14.4318,15.6767,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;-15.7204,17.2062,0;-14.9556,17.8505,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-14.3113,17.0857,0;-15.0761,16.4415,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI195488_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195488_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195488_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195488_s0.sdf